4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

C32H34ClFN8 — CID 171811765

IUPAC4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCCn3c4c(c5cc(Cl)ccc53)CCNC4)CC2)n1
InChIInChI=1S/C32H34ClFN8/c33-22-4-7-28-26(18-22)25-8-12-36-19-29(25)41(28)15-1-14-40-16-10-24(11-17-40)42-20-38-30(21-2-5-23(34)6-3-21)31(42)27-9-13-37-32(35)39-27/h2-7,9,13,18,20,24,36H,1,8,10-12,14-17,19H2,(H2,35,37,39)
InChIKeyAYRCSVLZFWSSFO-UHFFFAOYSA-N
MW585.13 g/mol
LogP5.71
Rot. Bonds7

About 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 171811765) has the molecular formula C32H34ClFN8 and a molecular weight of 585.13 g/mol. Its IUPAC name is 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
PubChem CID171811765
Molecular FormulaC32H34ClFN8
Molecular Weight585.13 g/mol
Exact Mass584.26
IUPAC Name4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCCn3c4c(c5cc(Cl)ccc53)CCNC4)CC2)n1
InChIInChI=1S/C32H34ClFN8/c33-22-4-7-28-26(18-22)25-8-12-36-19-29(25)41(28)15-1-14-40-16-10-24(11-17-40)42-20-38-30(21-2-5-23(34)6-3-21)31(42)27-9-13-37-32(35)39-27/h2-7,9,13,18,20,24,36H,1,8,10-12,14-17,19H2,(H2,35,37,39)
InChIKeyAYRCSVLZFWSSFO-UHFFFAOYSA-N
XLogP5.71
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine (CID 171811765) is 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine is Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCCn3c4c(c5cc(Cl)ccc53)CCNC4)CC2)n1.
What is the InChIKey of 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is AYRCSVLZFWSSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN8/c33-22-4-7-28-26(18-22)25-8-12-36-19-29(25)41(28)15-1-14-40-16-10-24(11-17-40)42-20-38-30(21-2-5-23(34)6-3-21)31(42)27-9-13-37-32(35)39-27/h2-7,9,13,18,20,24,36H,1,8,10-12,14-17,19H2,(H2,35,37,39).
What are the key properties of 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine?
4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 585.13 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[3-(6-chloro-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 171811765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).